AromaDb: A Database of Plant's Aroma Molecules

Hexadecanal Details

: IUPAC Name
hexadecanal
:Chemical Class
Aldehyde
:CAS Registry Number
629-80-1
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID984
Molecular Weight (mg/mol)240.425
Molecular FormulaC16H32O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count14
IUPAC Namehexadecanal
Canonical SMILESCCCCCCCCCCCCCCCC=O
PUBCHEM IUPAC INCHIKEYNIOYUNMRJMEDGI-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-3.606

Absorption and Metabolism information

XLOGP3 AA7.1
CACTVS TPSA17.1
BBB Level0
Absorption Level1
EXT PPB#Prediction1
AlogP986.414
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD509.43851 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesALDH8A1,ALDH1A2,PYGM,FAR2,FAR1,AWAT2,AGPS,AWAT1,GPR183,ALDH2,SLC6A2,IL6,STAT3,PTK2,PIK3CG,NFKBIA,OPRL1,MAPK3,CSN2

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 629-80-1 Hexadecanal

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Periwinkle, Sadabahar, Sadafuli Dhawal Catharanthus roseus dhawal essential oil

Compound Image


2D Structure

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(External database - ChemAxon)